USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 SER OG : rot 59:sc= 0.693! USER MOD Set 1.2: A 20 ASN : amide:sc= -1.29! C(o=-0.6!,f=-5!) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0143 USER MOD Single : A 4 THR OG1 : rot 69:sc= 0.0716 USER MOD Single : A 7 THR OG1 : rot 9:sc= 0.743! USER MOD Single : A 9 SER OG : rot 101:sc= 0.113 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.436 F(o=-1.9!,f=-0.44) USER MOD Single : A 12 ASN : amide:sc= -6.96! C(o=-7!,f=-7.6!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.95! C(o=-4.2!,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= -6.37! (180deg=-7.03!) USER MOD Single : A 37 ASN :FLIP amide:sc= -9.7! C(o=-19!,f=-9.7!) USER MOD Single : A 38 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.589 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.941 5.609 -4.310 1.00 0.00 N ATOM 20 CA VAL A 2 -10.596 5.859 -3.719 1.00 0.00 C ATOM 21 C VAL A 2 -10.558 5.345 -2.277 1.00 0.00 C ATOM 22 O VAL A 2 -11.585 5.029 -1.706 1.00 0.00 O ATOM 23 CB VAL A 2 -10.335 7.367 -3.741 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.827 7.629 -3.625 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.851 7.936 -5.070 1.00 0.00 C ATOM 0 HA VAL A 2 -9.830 5.337 -4.293 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.847 7.845 -2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.642 8.703 -3.641 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.456 7.211 -2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.311 7.160 -4.462 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.672 9.011 -5.100 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.328 7.458 -5.898 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.920 7.744 -5.157 1.00 0.00 H new ATOM 35 N TYR A 3 -9.374 5.269 -1.721 1.00 0.00 N ATOM 36 CA TYR A 3 -9.237 4.753 -0.324 1.00 0.00 C ATOM 37 C TYR A 3 -8.471 5.748 0.554 1.00 0.00 C ATOM 38 O TYR A 3 -8.268 6.887 0.180 1.00 0.00 O ATOM 39 CB TYR A 3 -8.472 3.429 -0.376 1.00 0.00 C ATOM 40 CG TYR A 3 -9.411 2.328 -0.872 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.597 2.124 -2.222 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.084 1.522 0.024 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.438 1.129 -2.672 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.928 0.528 -0.426 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.112 0.324 -1.778 1.00 0.00 C ATOM 46 OH TYR A 3 -11.956 -0.671 -2.228 1.00 0.00 O ATOM 0 H TYR A 3 -8.500 5.541 -2.172 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.228 4.612 0.107 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.612 3.517 -1.040 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.087 3.178 0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.079 2.749 -2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.949 1.671 1.085 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.570 0.979 -3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.449 -0.095 0.286 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.346 -1.141 -1.461 1.00 0.00 H new ATOM 56 N THR A 4 -8.060 5.286 1.705 1.00 0.00 N ATOM 57 CA THR A 4 -7.305 6.170 2.636 1.00 0.00 C ATOM 58 C THR A 4 -5.826 5.828 2.557 1.00 0.00 C ATOM 59 O THR A 4 -5.443 4.949 1.828 1.00 0.00 O ATOM 60 CB THR A 4 -7.814 5.931 4.059 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.015 4.529 4.150 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.196 6.541 4.251 1.00 0.00 C ATOM 0 H THR A 4 -8.215 4.335 2.039 1.00 0.00 H new ATOM 0 HA THR A 4 -7.448 7.216 2.365 1.00 0.00 H new ATOM 0 HB THR A 4 -7.114 6.352 4.781 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.148 4.072 4.129 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.536 6.358 5.270 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.148 7.615 4.072 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.895 6.087 3.548 1.00 0.00 H new ATOM 70 N ASP A 5 -5.017 6.517 3.295 1.00 0.00 N ATOM 71 CA ASP A 5 -3.586 6.213 3.235 1.00 0.00 C ATOM 72 C ASP A 5 -3.233 5.068 4.178 1.00 0.00 C ATOM 73 O ASP A 5 -3.889 4.851 5.179 1.00 0.00 O ATOM 74 CB ASP A 5 -2.823 7.446 3.667 1.00 0.00 C ATOM 75 CG ASP A 5 -3.709 8.682 3.500 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.094 8.924 2.370 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.951 9.315 4.515 1.00 0.00 O ATOM 0 H ASP A 5 -5.287 7.269 3.929 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.326 5.921 2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.511 7.347 4.707 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.917 7.553 3.071 1.00 0.00 H new ATOM 82 N CYS A 6 -2.205 4.365 3.830 1.00 0.00 N ATOM 83 CA CYS A 6 -1.725 3.273 4.713 1.00 0.00 C ATOM 84 C CYS A 6 -1.007 3.856 5.907 1.00 0.00 C ATOM 85 O CYS A 6 -0.920 5.056 6.073 1.00 0.00 O ATOM 86 CB CYS A 6 -0.697 2.430 3.948 1.00 0.00 C ATOM 87 SG CYS A 6 -1.207 0.841 3.284 1.00 0.00 S ATOM 0 H CYS A 6 -1.672 4.497 2.970 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.581 2.677 5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.328 3.032 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.148 2.254 4.614 1.00 0.00 H new ATOM 92 N THR A 7 -0.509 2.989 6.707 1.00 0.00 N ATOM 93 CA THR A 7 0.262 3.447 7.896 1.00 0.00 C ATOM 94 C THR A 7 1.297 2.412 8.297 1.00 0.00 C ATOM 95 O THR A 7 1.920 2.516 9.328 1.00 0.00 O ATOM 96 CB THR A 7 -0.703 3.697 9.057 1.00 0.00 C ATOM 97 OG1 THR A 7 0.128 3.872 10.196 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.538 2.452 9.360 1.00 0.00 C ATOM 0 H THR A 7 -0.594 1.978 6.602 1.00 0.00 H new ATOM 0 HA THR A 7 0.783 4.371 7.645 1.00 0.00 H new ATOM 0 HB THR A 7 -1.359 4.534 8.821 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.065 3.922 9.913 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.214 2.660 10.189 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.118 2.180 8.478 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.878 1.627 9.629 1.00 0.00 H new ATOM 106 N GLU A 8 1.474 1.469 7.435 1.00 0.00 N ATOM 107 CA GLU A 8 2.442 0.358 7.692 1.00 0.00 C ATOM 108 C GLU A 8 2.808 -0.314 6.373 1.00 0.00 C ATOM 109 O GLU A 8 2.070 -0.239 5.409 1.00 0.00 O ATOM 110 CB GLU A 8 1.779 -0.688 8.600 1.00 0.00 C ATOM 111 CG GLU A 8 2.248 -0.511 10.045 1.00 0.00 C ATOM 112 CD GLU A 8 3.704 -0.958 10.171 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.922 -2.144 9.995 1.00 0.00 O ATOM 114 OE2 GLU A 8 4.515 -0.088 10.440 1.00 0.00 O ATOM 0 H GLU A 8 0.985 1.409 6.542 1.00 0.00 H new ATOM 0 HA GLU A 8 3.336 0.762 8.167 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.695 -0.590 8.548 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.025 -1.691 8.251 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.150 0.533 10.344 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.618 -1.095 10.716 1.00 0.00 H new ATOM 121 N SER A 9 3.923 -0.969 6.353 1.00 0.00 N ATOM 122 CA SER A 9 4.352 -1.623 5.123 1.00 0.00 C ATOM 123 C SER A 9 3.601 -2.922 4.970 1.00 0.00 C ATOM 124 O SER A 9 3.440 -3.670 5.923 1.00 0.00 O ATOM 125 CB SER A 9 5.823 -1.872 5.223 1.00 0.00 C ATOM 126 OG SER A 9 6.223 -1.150 6.378 1.00 0.00 O ATOM 0 H SER A 9 4.554 -1.075 7.147 1.00 0.00 H new ATOM 0 HA SER A 9 4.146 -1.000 4.253 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.041 -2.935 5.323 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.347 -1.522 4.334 1.00 0.00 H new ATOM 0 HG SER A 9 6.321 -1.768 7.132 1.00 0.00 H new ATOM 132 N GLY A 10 3.196 -3.171 3.764 1.00 0.00 N ATOM 133 CA GLY A 10 2.317 -4.355 3.491 1.00 0.00 C ATOM 134 C GLY A 10 0.825 -4.406 3.148 1.00 0.00 C ATOM 135 O GLY A 10 0.385 -5.239 2.381 1.00 0.00 O ATOM 0 H GLY A 10 3.431 -2.610 2.946 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.807 -4.879 2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.418 -4.984 4.376 1.00 0.00 H new ATOM 139 N GLN A 11 0.078 -3.498 3.735 1.00 0.00 N ATOM 140 CA GLN A 11 -1.399 -3.459 3.463 1.00 0.00 C ATOM 141 C GLN A 11 -1.658 -3.307 1.954 1.00 0.00 C ATOM 142 O GLN A 11 -0.753 -3.489 1.163 1.00 0.00 O ATOM 143 CB GLN A 11 -2.007 -2.303 4.248 1.00 0.00 C ATOM 144 CG GLN A 11 -2.487 -2.837 5.602 1.00 0.00 C ATOM 145 CD GLN A 11 -2.837 -1.664 6.523 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.311 -0.493 6.290 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -3.588 -1.807 7.468 1.00 0.00 N flip ATOM 0 H GLN A 11 0.421 -2.789 4.384 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.865 -4.391 3.782 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.270 -1.513 4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.839 -1.866 3.696 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.359 -3.476 5.464 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.710 -3.451 6.058 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.003 -2.720 7.656 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.803 -1.014 8.073 1.00 0.00 H new ATOM 156 N ASN A 12 -2.883 -2.978 1.575 1.00 0.00 N ATOM 157 CA ASN A 12 -3.183 -2.922 0.098 1.00 0.00 C ATOM 158 C ASN A 12 -4.096 -1.793 -0.338 1.00 0.00 C ATOM 159 O ASN A 12 -3.673 -0.922 -1.069 1.00 0.00 O ATOM 160 CB ASN A 12 -3.832 -4.253 -0.306 1.00 0.00 C ATOM 161 CG ASN A 12 -2.847 -5.087 -1.128 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.646 -4.982 -0.976 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.316 -5.931 -2.007 1.00 0.00 N ATOM 0 H ASN A 12 -3.659 -2.754 2.198 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.229 -2.738 -0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.134 -4.805 0.584 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.735 -4.065 -0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.675 -6.498 -2.562 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.323 -6.023 -2.139 1.00 0.00 H new ATOM 170 N LEU A 13 -5.309 -1.827 0.060 1.00 0.00 N ATOM 171 CA LEU A 13 -6.241 -0.814 -0.469 1.00 0.00 C ATOM 172 C LEU A 13 -6.022 0.527 0.199 1.00 0.00 C ATOM 173 O LEU A 13 -6.943 1.138 0.705 1.00 0.00 O ATOM 174 CB LEU A 13 -7.691 -1.273 -0.260 1.00 0.00 C ATOM 175 CG LEU A 13 -8.060 -2.330 -1.326 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.474 -2.860 -1.044 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.043 -1.701 -2.732 1.00 0.00 C ATOM 0 H LEU A 13 -5.702 -2.498 0.720 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.050 -0.700 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.810 -1.693 0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.366 -0.420 -0.330 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.332 -3.140 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.739 -3.606 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.501 -3.315 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.186 -2.036 -1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.305 -2.457 -3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.766 -0.886 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.047 -1.314 -2.945 1.00 0.00 H new ATOM 189 N CYS A 14 -4.789 0.950 0.190 1.00 0.00 N ATOM 190 CA CYS A 14 -4.456 2.278 0.735 1.00 0.00 C ATOM 191 C CYS A 14 -3.760 3.082 -0.329 1.00 0.00 C ATOM 192 O CYS A 14 -3.941 2.844 -1.499 1.00 0.00 O ATOM 193 CB CYS A 14 -3.482 2.097 1.868 1.00 0.00 C ATOM 194 SG CYS A 14 -1.920 1.306 1.474 1.00 0.00 S ATOM 0 H CYS A 14 -3.997 0.422 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.365 2.779 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.268 3.078 2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.972 1.513 2.647 1.00 0.00 H new ATOM 199 N LEU A 15 -2.967 4.014 0.108 1.00 0.00 N ATOM 200 CA LEU A 15 -2.164 4.812 -0.846 1.00 0.00 C ATOM 201 C LEU A 15 -0.707 4.576 -0.563 1.00 0.00 C ATOM 202 O LEU A 15 -0.225 4.910 0.503 1.00 0.00 O ATOM 203 CB LEU A 15 -2.481 6.278 -0.677 1.00 0.00 C ATOM 204 CG LEU A 15 -3.978 6.443 -0.822 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.352 7.895 -0.601 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.412 6.007 -2.216 1.00 0.00 C ATOM 0 H LEU A 15 -2.841 4.257 1.091 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.399 4.514 -1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.150 6.631 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.956 6.872 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.482 5.823 -0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.431 8.013 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.049 8.200 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.846 8.517 -1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.491 6.128 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.908 6.621 -2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.148 4.960 -2.368 1.00 0.00 H new ATOM 218 N CYS A 16 -0.029 4.013 -1.517 1.00 0.00 N ATOM 219 CA CYS A 16 1.413 3.681 -1.274 1.00 0.00 C ATOM 220 C CYS A 16 2.337 4.459 -2.206 1.00 0.00 C ATOM 221 O CYS A 16 3.539 4.400 -2.059 1.00 0.00 O ATOM 222 CB CYS A 16 1.634 2.181 -1.452 1.00 0.00 C ATOM 223 SG CYS A 16 0.286 1.073 -0.915 1.00 0.00 S ATOM 0 H CYS A 16 -0.393 3.769 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 16 1.656 3.970 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.828 1.991 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.537 1.905 -0.907 1.00 0.00 H new ATOM 228 N GLU A 17 1.765 5.164 -3.145 1.00 0.00 N ATOM 229 CA GLU A 17 2.611 5.997 -4.049 1.00 0.00 C ATOM 230 C GLU A 17 2.084 7.437 -4.050 1.00 0.00 C ATOM 231 O GLU A 17 1.435 7.883 -4.977 1.00 0.00 O ATOM 232 CB GLU A 17 2.585 5.398 -5.467 1.00 0.00 C ATOM 233 CG GLU A 17 4.017 5.308 -5.998 1.00 0.00 C ATOM 234 CD GLU A 17 4.785 4.239 -5.216 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.232 3.790 -4.229 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.883 3.935 -5.653 1.00 0.00 O ATOM 0 H GLU A 17 0.762 5.200 -3.324 1.00 0.00 H new ATOM 0 HA GLU A 17 3.643 6.006 -3.698 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.128 4.409 -5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.978 6.018 -6.126 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.008 5.061 -7.060 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.514 6.273 -5.900 1.00 0.00 H new ATOM 243 N GLY A 18 2.367 8.132 -2.987 1.00 0.00 N ATOM 244 CA GLY A 18 1.898 9.542 -2.887 1.00 0.00 C ATOM 245 C GLY A 18 0.382 9.592 -2.674 1.00 0.00 C ATOM 246 O GLY A 18 -0.083 9.749 -1.562 1.00 0.00 O ATOM 0 H GLY A 18 2.899 7.789 -2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.403 10.041 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.161 10.084 -3.795 1.00 0.00 H new ATOM 250 N SER A 19 -0.357 9.460 -3.752 1.00 0.00 N ATOM 251 CA SER A 19 -1.838 9.513 -3.643 1.00 0.00 C ATOM 252 C SER A 19 -2.476 8.417 -4.456 1.00 0.00 C ATOM 253 O SER A 19 -3.683 8.286 -4.523 1.00 0.00 O ATOM 254 CB SER A 19 -2.289 10.839 -4.181 1.00 0.00 C ATOM 255 OG SER A 19 -3.174 10.505 -5.240 1.00 0.00 O ATOM 0 H SER A 19 0.006 9.319 -4.695 1.00 0.00 H new ATOM 0 HA SER A 19 -2.130 9.384 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.791 11.429 -3.414 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.446 11.431 -4.538 1.00 0.00 H new ATOM 0 HG SER A 19 -3.913 9.965 -4.890 1.00 0.00 H new ATOM 261 N ASN A 20 -1.650 7.674 -5.043 1.00 0.00 N ATOM 262 CA ASN A 20 -2.123 6.555 -5.906 1.00 0.00 C ATOM 263 C ASN A 20 -2.400 5.297 -5.080 1.00 0.00 C ATOM 264 O ASN A 20 -1.656 4.970 -4.164 1.00 0.00 O ATOM 265 CB ASN A 20 -1.035 6.235 -6.926 1.00 0.00 C ATOM 266 CG ASN A 20 -0.422 7.537 -7.444 1.00 0.00 C ATOM 267 OD1 ASN A 20 -0.903 8.617 -7.166 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.641 7.478 -8.199 1.00 0.00 N ATOM 0 H ASN A 20 -0.637 7.771 -4.980 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.047 6.861 -6.396 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.264 5.614 -6.469 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.455 5.664 -7.754 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.064 8.336 -8.552 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.049 6.574 -8.435 1.00 0.00 H new ATOM 275 N VAL A 21 -3.464 4.609 -5.417 1.00 0.00 N ATOM 276 CA VAL A 21 -3.761 3.364 -4.689 1.00 0.00 C ATOM 277 C VAL A 21 -2.807 2.287 -5.111 1.00 0.00 C ATOM 278 O VAL A 21 -2.411 2.208 -6.256 1.00 0.00 O ATOM 279 CB VAL A 21 -5.197 2.898 -4.967 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.293 1.360 -4.877 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.130 3.476 -3.921 1.00 0.00 C ATOM 0 H VAL A 21 -4.122 4.860 -6.154 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.652 3.561 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.474 3.233 -5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.318 1.047 -5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.626 0.910 -5.613 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.003 1.035 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.149 3.144 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.824 3.135 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.089 4.565 -3.958 1.00 0.00 H new ATOM 291 N CYS A 22 -2.457 1.478 -4.185 1.00 0.00 N ATOM 292 CA CYS A 22 -1.553 0.360 -4.522 1.00 0.00 C ATOM 293 C CYS A 22 -1.854 -0.798 -3.599 1.00 0.00 C ATOM 294 O CYS A 22 -1.735 -0.672 -2.397 1.00 0.00 O ATOM 295 CB CYS A 22 -0.124 0.822 -4.322 1.00 0.00 C ATOM 296 SG CYS A 22 0.709 1.645 -5.694 1.00 0.00 S ATOM 0 H CYS A 22 -2.751 1.533 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.693 0.045 -5.556 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.110 1.501 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.471 -0.048 -4.046 1.00 0.00 H new ATOM 301 N GLY A 23 -2.234 -1.910 -4.154 1.00 0.00 N ATOM 302 CA GLY A 23 -2.613 -3.023 -3.267 1.00 0.00 C ATOM 303 C GLY A 23 -3.192 -4.194 -4.038 1.00 0.00 C ATOM 304 O GLY A 23 -2.499 -5.131 -4.358 1.00 0.00 O ATOM 0 H GLY A 23 -2.296 -2.089 -5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.738 -3.355 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.344 -2.673 -2.538 1.00 0.00 H new ATOM 308 N GLN A 24 -4.464 -4.117 -4.300 1.00 0.00 N ATOM 309 CA GLN A 24 -5.139 -5.227 -5.009 1.00 0.00 C ATOM 310 C GLN A 24 -4.289 -5.748 -6.156 1.00 0.00 C ATOM 311 O GLN A 24 -3.753 -4.988 -6.940 1.00 0.00 O ATOM 312 CB GLN A 24 -6.484 -4.716 -5.539 1.00 0.00 C ATOM 313 CG GLN A 24 -7.232 -5.860 -6.225 1.00 0.00 C ATOM 314 CD GLN A 24 -8.589 -5.353 -6.718 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.615 -5.602 -6.116 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.638 -4.638 -7.809 1.00 0.00 N ATOM 0 H GLN A 24 -5.064 -3.330 -4.052 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.293 -6.054 -4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.082 -4.317 -4.719 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.323 -3.900 -6.243 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.647 -6.242 -7.062 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.371 -6.688 -5.530 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.780 -4.426 -8.319 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.534 -4.292 -8.152 1.00 0.00 H new ATOM 325 N GLY A 25 -4.187 -7.044 -6.227 1.00 0.00 N ATOM 326 CA GLY A 25 -3.374 -7.657 -7.300 1.00 0.00 C ATOM 327 C GLY A 25 -1.891 -7.531 -6.970 1.00 0.00 C ATOM 328 O GLY A 25 -1.093 -8.343 -7.397 1.00 0.00 O ATOM 0 H GLY A 25 -4.633 -7.701 -5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.641 -8.708 -7.414 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.586 -7.169 -8.251 1.00 0.00 H new ATOM 332 N ASN A 26 -1.550 -6.510 -6.213 1.00 0.00 N ATOM 333 CA ASN A 26 -0.132 -6.301 -5.863 1.00 0.00 C ATOM 334 C ASN A 26 0.057 -6.122 -4.344 1.00 0.00 C ATOM 335 O ASN A 26 -0.779 -6.514 -3.555 1.00 0.00 O ATOM 336 CB ASN A 26 0.317 -5.046 -6.564 1.00 0.00 C ATOM 337 CG ASN A 26 -0.719 -4.653 -7.619 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.057 -5.524 -8.530 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -1.229 -3.551 -7.622 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.200 -5.823 -5.831 1.00 0.00 H new ATOM 0 HA ASN A 26 0.450 -7.171 -6.168 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.442 -4.238 -5.843 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.287 -5.206 -7.034 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.968 -2.866 -6.912 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.918 -3.310 -8.334 1.00 0.00 H new ATOM 346 N LYS A 27 1.173 -5.537 -3.979 1.00 0.00 N ATOM 347 CA LYS A 27 1.459 -5.292 -2.529 1.00 0.00 C ATOM 348 C LYS A 27 2.179 -3.942 -2.360 1.00 0.00 C ATOM 349 O LYS A 27 2.496 -3.282 -3.334 1.00 0.00 O ATOM 350 CB LYS A 27 2.377 -6.413 -2.019 1.00 0.00 C ATOM 351 CG LYS A 27 2.022 -6.752 -0.574 1.00 0.00 C ATOM 352 CD LYS A 27 3.138 -7.621 0.022 1.00 0.00 C ATOM 353 CE LYS A 27 4.076 -6.747 0.860 1.00 0.00 C ATOM 354 NZ LYS A 27 3.501 -6.509 2.209 1.00 0.00 N ATOM 0 H LYS A 27 1.898 -5.219 -4.622 1.00 0.00 H new ATOM 0 HA LYS A 27 0.525 -5.275 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.270 -7.298 -2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.419 -6.100 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.903 -5.839 0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.070 -7.281 -0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.708 -8.409 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.697 -8.111 -0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.048 -7.232 0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.242 -5.795 0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.039 -5.759 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.507 -6.216 2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.553 -7.384 2.768 1.00 0.00 H new ATOM 368 N CYS A 28 2.412 -3.547 -1.134 1.00 0.00 N ATOM 369 CA CYS A 28 3.170 -2.284 -0.915 1.00 0.00 C ATOM 370 C CYS A 28 4.158 -2.432 0.205 1.00 0.00 C ATOM 371 O CYS A 28 4.057 -3.315 1.032 1.00 0.00 O ATOM 372 CB CYS A 28 2.254 -1.171 -0.502 1.00 0.00 C ATOM 373 SG CYS A 28 0.833 -0.779 -1.533 1.00 0.00 S ATOM 0 H CYS A 28 2.115 -4.037 -0.290 1.00 0.00 H new ATOM 0 HA CYS A 28 3.668 -2.063 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.882 -1.405 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.855 -0.266 -0.414 1.00 0.00 H new ATOM 378 N ILE A 29 5.099 -1.554 0.203 1.00 0.00 N ATOM 379 CA ILE A 29 6.067 -1.508 1.312 1.00 0.00 C ATOM 380 C ILE A 29 6.339 -0.049 1.612 1.00 0.00 C ATOM 381 O ILE A 29 7.141 0.582 0.951 1.00 0.00 O ATOM 382 CB ILE A 29 7.374 -2.169 0.919 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.156 -3.542 0.252 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.228 -2.348 2.173 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.796 -4.597 1.305 1.00 0.00 C ATOM 0 H ILE A 29 5.243 -0.857 -0.527 1.00 0.00 H new ATOM 0 HA ILE A 29 5.660 -2.034 2.175 1.00 0.00 H new ATOM 0 HB ILE A 29 7.873 -1.527 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.359 -3.471 -0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.059 -3.843 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.172 -2.823 1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.426 -1.374 2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.696 -2.975 2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.645 -5.560 0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.606 -4.679 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.880 -4.302 1.817 1.00 0.00 H new ATOM 397 N LEU A 30 5.679 0.472 2.592 1.00 0.00 N ATOM 398 CA LEU A 30 5.852 1.899 2.858 1.00 0.00 C ATOM 399 C LEU A 30 7.158 2.155 3.631 1.00 0.00 C ATOM 400 O LEU A 30 7.438 1.515 4.625 1.00 0.00 O ATOM 401 CB LEU A 30 4.599 2.438 3.539 1.00 0.00 C ATOM 402 CG LEU A 30 4.783 2.510 5.027 1.00 0.00 C ATOM 403 CD1 LEU A 30 5.689 3.700 5.414 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.405 2.718 5.681 1.00 0.00 C ATOM 0 H LEU A 30 5.037 -0.025 3.210 1.00 0.00 H new ATOM 0 HA LEU A 30 5.963 2.453 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.367 3.429 3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.749 1.797 3.305 1.00 0.00 H new ATOM 0 HG LEU A 30 5.248 1.585 5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.807 3.730 6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.666 3.581 4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.234 4.630 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.521 2.773 6.763 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.965 3.646 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.752 1.883 5.427 1.00 0.00 H new ATOM 490 N ASN A 37 8.173 4.949 0.146 1.00 0.00 N ATOM 491 CA ASN A 37 7.119 3.968 -0.039 1.00 0.00 C ATOM 492 C ASN A 37 7.221 3.396 -1.461 1.00 0.00 C ATOM 493 O ASN A 37 7.421 4.133 -2.408 1.00 0.00 O ATOM 494 CB ASN A 37 5.753 4.651 0.121 1.00 0.00 C ATOM 495 CG ASN A 37 4.697 3.591 0.124 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.895 2.568 -0.610 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 3.698 3.677 0.804 1.00 0.00 N flip ATOM 0 HA ASN A 37 7.222 3.173 0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.720 5.223 1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.582 5.355 -0.693 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.548 4.499 1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.007 2.927 0.792 1.00 0.00 H new ATOM 504 N GLN A 38 7.089 2.097 -1.579 1.00 0.00 N ATOM 505 CA GLN A 38 7.128 1.472 -2.920 1.00 0.00 C ATOM 506 C GLN A 38 5.963 0.505 -3.087 1.00 0.00 C ATOM 507 O GLN A 38 5.575 -0.176 -2.158 1.00 0.00 O ATOM 508 CB GLN A 38 8.438 0.705 -3.104 1.00 0.00 C ATOM 509 CG GLN A 38 8.466 0.109 -4.520 1.00 0.00 C ATOM 510 CD GLN A 38 9.838 -0.517 -4.780 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.535 -0.961 -3.770 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 10.287 -0.610 -5.907 1.00 0.00 N flip ATOM 0 H GLN A 38 6.957 1.451 -0.801 1.00 0.00 H new ATOM 0 HA GLN A 38 7.056 2.262 -3.668 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.289 1.370 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.520 -0.087 -2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.685 -0.644 -4.625 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.262 0.885 -5.258 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.748 -0.265 -6.701 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.203 -1.033 -6.058 1.00 0.00 H new ATOM 521 N CYS A 39 5.431 0.466 -4.271 1.00 0.00 N ATOM 522 CA CYS A 39 4.302 -0.461 -4.536 1.00 0.00 C ATOM 523 C CYS A 39 4.817 -1.735 -5.196 1.00 0.00 C ATOM 524 O CYS A 39 5.049 -1.742 -6.388 1.00 0.00 O ATOM 525 CB CYS A 39 3.345 0.199 -5.509 1.00 0.00 C ATOM 526 SG CYS A 39 2.621 1.790 -5.058 1.00 0.00 S ATOM 0 H CYS A 39 5.727 1.034 -5.065 1.00 0.00 H new ATOM 0 HA CYS A 39 3.810 -0.697 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.871 0.330 -6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.527 -0.497 -5.694 1.00 0.00 H new ATOM 531 N VAL A 40 4.985 -2.785 -4.426 1.00 0.00 N ATOM 532 CA VAL A 40 5.482 -4.061 -5.052 1.00 0.00 C ATOM 533 C VAL A 40 4.432 -5.134 -5.024 1.00 0.00 C ATOM 534 O VAL A 40 3.555 -5.150 -4.201 1.00 0.00 O ATOM 535 CB VAL A 40 6.704 -4.566 -4.317 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.303 -4.996 -2.897 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.318 -5.755 -5.078 1.00 0.00 C ATOM 0 H VAL A 40 4.807 -2.820 -3.422 1.00 0.00 H new ATOM 0 HA VAL A 40 5.732 -3.835 -6.089 1.00 0.00 H new ATOM 0 HB VAL A 40 7.446 -3.770 -4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.182 -5.360 -2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.884 -4.143 -2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.558 -5.790 -2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.198 -6.114 -4.544 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.585 -6.558 -5.151 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.607 -5.436 -6.079 1.00 0.00 H new ATOM 547 N THR A 41 4.573 -6.011 -5.925 1.00 0.00 N ATOM 548 CA THR A 41 3.609 -7.118 -6.036 1.00 0.00 C ATOM 549 C THR A 41 3.827 -8.158 -4.933 1.00 0.00 C ATOM 550 O THR A 41 4.936 -8.376 -4.488 1.00 0.00 O ATOM 551 CB THR A 41 3.759 -7.780 -7.407 1.00 0.00 C ATOM 552 OG1 THR A 41 2.521 -8.440 -7.634 1.00 0.00 O ATOM 553 CG2 THR A 41 4.803 -8.898 -7.376 1.00 0.00 C ATOM 0 H THR A 41 5.327 -6.022 -6.612 1.00 0.00 H new ATOM 0 HA THR A 41 2.603 -6.714 -5.923 1.00 0.00 H new ATOM 0 HB THR A 41 4.040 -7.033 -8.149 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.545 -8.889 -8.505 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.885 -9.347 -8.366 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.769 -8.486 -7.084 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.500 -9.659 -6.656 1.00 0.00 H new ATOM 561 N GLY A 42 2.753 -8.778 -4.518 1.00 0.00 N ATOM 562 CA GLY A 42 2.860 -9.808 -3.446 1.00 0.00 C ATOM 563 C GLY A 42 1.501 -10.005 -2.767 1.00 0.00 C ATOM 564 O GLY A 42 0.530 -9.369 -3.123 1.00 0.00 O ATOM 0 H GLY A 42 1.811 -8.616 -4.874 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.203 -10.751 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.602 -9.501 -2.709 1.00 0.00 H new ATOM 568 N GLU A 43 1.460 -10.884 -1.801 1.00 0.00 N ATOM 569 CA GLU A 43 0.171 -11.131 -1.092 1.00 0.00 C ATOM 570 C GLU A 43 0.043 -10.206 0.122 1.00 0.00 C ATOM 571 O GLU A 43 0.756 -10.357 1.094 1.00 0.00 O ATOM 572 CB GLU A 43 0.134 -12.588 -0.622 1.00 0.00 C ATOM 573 CG GLU A 43 -0.112 -13.499 -1.826 1.00 0.00 C ATOM 574 CD GLU A 43 0.505 -14.874 -1.556 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.066 -15.572 -0.735 1.00 0.00 O ATOM 576 OE2 GLU A 43 1.514 -15.147 -2.186 1.00 0.00 O ATOM 0 H GLU A 43 2.254 -11.436 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.656 -10.932 -1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.075 -12.851 -0.138 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.654 -12.724 0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.182 -13.598 -2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.326 -13.061 -2.723 1.00 0.00 H new ATOM 583 N GLY A 44 -0.869 -9.266 0.034 1.00 0.00 N ATOM 584 CA GLY A 44 -1.074 -8.316 1.172 1.00 0.00 C ATOM 585 C GLY A 44 -2.553 -8.261 1.555 1.00 0.00 C ATOM 586 O GLY A 44 -3.401 -8.717 0.814 1.00 0.00 O ATOM 0 H GLY A 44 -1.476 -9.117 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.480 -8.632 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.726 -7.322 0.892 1.00 0.00 H new ATOM 590 N THR A 45 -2.826 -7.700 2.706 1.00 0.00 N ATOM 591 CA THR A 45 -4.245 -7.609 3.166 1.00 0.00 C ATOM 592 C THR A 45 -4.768 -6.150 2.993 1.00 0.00 C ATOM 593 O THR A 45 -4.018 -5.209 3.155 1.00 0.00 O ATOM 594 CB THR A 45 -4.291 -8.010 4.652 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.582 -8.562 4.851 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.236 -6.789 5.576 1.00 0.00 C ATOM 0 H THR A 45 -2.134 -7.304 3.342 1.00 0.00 H new ATOM 0 HA THR A 45 -4.876 -8.273 2.576 1.00 0.00 H new ATOM 0 HB THR A 45 -3.454 -8.672 4.872 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.678 -8.842 5.785 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.271 -7.117 6.615 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.311 -6.241 5.400 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.087 -6.140 5.372 1.00 0.00 H new ATOM 604 N PRO A 46 -6.050 -5.986 2.657 1.00 0.00 N ATOM 605 CA PRO A 46 -6.640 -4.644 2.531 1.00 0.00 C ATOM 606 C PRO A 46 -6.474 -3.838 3.827 1.00 0.00 C ATOM 607 O PRO A 46 -6.563 -4.379 4.912 1.00 0.00 O ATOM 608 CB PRO A 46 -8.131 -4.893 2.255 1.00 0.00 C ATOM 609 CG PRO A 46 -8.343 -6.430 2.164 1.00 0.00 C ATOM 610 CD PRO A 46 -6.983 -7.096 2.375 1.00 0.00 C ATOM 0 HA PRO A 46 -6.156 -4.067 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.744 -4.469 3.051 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.434 -4.409 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.055 -6.764 2.919 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.757 -6.703 1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.015 -7.804 3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.676 -7.654 1.490 1.00 0.00 H new ATOM 618 N GLU A 47 -6.235 -2.557 3.688 1.00 0.00 N ATOM 619 CA GLU A 47 -6.058 -1.712 4.894 1.00 0.00 C ATOM 620 C GLU A 47 -7.350 -1.636 5.761 1.00 0.00 C ATOM 621 O GLU A 47 -7.268 -1.751 6.968 1.00 0.00 O ATOM 622 CB GLU A 47 -5.589 -0.303 4.477 1.00 0.00 C ATOM 623 CG GLU A 47 -6.051 0.727 5.516 1.00 0.00 C ATOM 624 CD GLU A 47 -5.271 2.029 5.317 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.380 2.562 4.226 1.00 0.00 O ATOM 626 OE2 GLU A 47 -4.612 2.416 6.268 1.00 0.00 O ATOM 0 H GLU A 47 -6.156 -2.069 2.796 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.295 -2.177 5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.503 -0.282 4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.993 -0.051 3.497 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.120 0.911 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.889 0.343 6.523 1.00 0.00 H new